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ASINEX-ZINC04861728

 MMsINC code: MMs00388337
Type: Tautomer
Formula: C19H20ClN3
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H20ClN3/c20-16-6-7-17-18(12-16)22-19(21-17)15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.843 g/mol  logS: -4.49845  SlogP: 4.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066862  Sterimol/B1: 2.35783  Sterimol/B2: 3.58933  Sterimol/B3: 3.87823
  Sterimol/B4: 6.40657  Sterimol/L: 18.3458 
 
 Surface and Volume Properties
  Accessible surface: 585.171  Positive charged surface: 343.098  Negative charged surface: 242.074  Volume: 316.75
  Hydrophobic surface: 541.365  Hydrophilic surface: 43.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00388336
ASINEX-ZINC04861728